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Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - Modern Optics

 

Theorie der elektronischen Struktur von Atomen und Molekülen / Electronic-structure theory of atoms and molecules

Lehrender: Prof. A. Saenz

                                     

                                   Termine / Dates                                  

Donnerstags 15:15 - 16:00 Uhr:

Vorlesung (Raum NEW 14, 1'02)

Freitags 9:15 - 10:45 Uhr:

Vorlesung (Raum NEW 15, 2'101)

Donnerstags 16:00 - 16:45 Uhr:

Übungen (Raum NEW14, 1'02)

 

Aktuelles / News

No lecture on Friday, November 10.

 

Kursinhalt / Course content:

This course should provide insight into the theoretical and practical aspects of electronic-structure theory. While the focus of this lecture is put on atoms and molecules, many of the discussed topics and methods are also applied in solid-state physics. An important idea is to complement the theory by concrete practical examples. While very simple approaches may (optionally) be implemented by the students using, e.g., MATLAB, professional electronic-structure codes will be used to obtain an idea about the possibilities of modern electronic-structure theory. As a result, the students should get an idea about the different levels of approximations used in the commonly adopted electronic-structure codes, the possibilities and limitations, and recognize the main strategy. Furthermore, the black-box character of professional electronic-structure codes should reduce to the computational tricks, but the main building blocks should become transparent.

 

  • Auffrischung der Grundlagen der Mehrelektronentheorie (Refreshing the basics of many-electron theory)

  • Theoretische Konzepte zur Behandlung von Mehrelektronensystemen (theoretical concepts for treating many-electron systems):

    • semi-empirische Ansätze (semi-empirical approaches)

    •  

      Hartree-Fock

    •  

      Dichtefunktionaltheorie (density-functional theory)

    •  

      Konfigurationswechselwirkung (configuration-interaction)

    • selbst-konsistente Multikonfigurationsverfahren (self-consistent multi-configuration approach)

    •  

      Coupled-Cluster-Ansatz (coupled-cluster theory)

  • Basissatzansatz und Integralberechnung (basis-set approach and integral evaluation)

  • Born-0ppenheimer-Näherung (Born-Oppenheimer approximation)

  • Symmetrie (symmetry):

    •  

      gruppentheoretische Grundlagen (group-theoretical foundations)

    •  

      Charakteretafeln und irreduzible Darstellungen (character tables and irreducible representations)

    • Verwendung der Symmetrie in (adopting symmetry in)

      • Elektronenstrukturrechnungen (electronic-structure calculations)

      • Spektroskopie (spectroscopy)

  • Berechnung von atomaren und molekularen Eigenschaften und Spektren (evaluation of atomic and molecular properties and spectra)

  • Zeitabhängige Prozesse: Quantendynamik (time-dependent processes: quantum dynamics)

 

 

Terminübersicht / Course calendar:

 

Woche / Week

Vorlesung / Lecture

Übung / Exercises

16.10.-20.10.17

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23.10.-27.10.17

Donnerstag, 26.10.,

15:15-16:45 Uhr

Freitag, 27.10.,

9:15-10:45 Uhr

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30.10.-03.11.17

Donnerstag, 26.10.,

15:15-16:45 Uhr

Freitag, 03.11.,

9:15-10:45 Uhr

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06.11.-10.11.17

Donnerstag, 09.11.,

15:15-16:45 Uhr

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13.11.-17.11.17

Donnerstag, 16.11.,

15:15-16:45 Uhr

Freitag, 17.11.,

9:15-10:45 Uhr

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20.11.-24.11.17

Donnerstag, 20.11.,

15:15-16:45 Uhr

Freitag, 24.11.,

9:15-10:45 Uhr

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Kursmaterialien / Course material: